Registration Dossier
Registration Dossier
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EC number: 239-510-5 | CAS number: 15484-80-7
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- SOFTWARE
ACD/Percepta
2. MODEL (incl. version number)
ACD/Labs Release 2020.2.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CC(C)(C)c1ccc(cc1)C(=O)OC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Calculation of Vapor Pressure
The following equations are used to calculate vapor pressure at different temperatures:
log(VP) = 2.808 – φ·(BP760 – t) / (273.1 + t – 0.15·(BP760 – t))
where
## t – temperature (in °C)
## BP760 – boiling point at 760 mm Hg (normal boiling point)
## φ – the result of the calculation below:
φ = 4.19 + (n – 1)·0.2343 + 0.0021576·(BP760 [in °C] + 60)
where:
## n – the pre-assigned number related to the class of compound, which can be estimated according to the dependence of functional groups present in the compound. For example, for ethanol and amyl alcohol (non-aromatic OH–containing) n = 7, for acetic acid n = 4, for different amines n = 3, etc.
## BP760 – the boiling point at 760 mm Hg (normal boiling point).
The term φ together with the boiling point BP is also related to the enthalpy of vaporization:
ΔHVap = 2.303·R·BP·φ
where R is the molar gas constant.
Finally:
VP = 10log(VP)
Data source
Reference
- Title:
- ACD/Labs Release 2020.2.0
- Year:
- 2 021
- Bibliographic source:
- ACD/Percepta Boiling Point/Vapor Pressure Module Report
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Vinyl 4-(1,1-dimethylethyl)benzoate
- EC Number:
- 239-510-5
- EC Name:
- Vinyl 4-(1,1-dimethylethyl)benzoate
- Cas Number:
- 15484-80-7
- Molecular formula:
- C13H16O2
- IUPAC Name:
- ethenyl 4-tert-butylbenzoate
- Test material form:
- liquid
- Details on test material:
- - Name: SAT 200028
- Batch No.: 19K2505
- Physical State: liquid
- Purity: 99.0%
- Expiry Date: 30 June 2021
- Storage Conditions: at room temperature, protected from light
- Safety Precautions: The routine hygienic procedures were sufficient to assure
personnel health and safety.
Constituent 1
- Specific details on test material used for the study:
- CC(C)(C)c1ccc(cc1)C(=O)OC=C
Results and discussion
Vapour pressure
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- < 0.133 Pa
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Vapour pressure at 50°C (if relevant for classification of gas under pressure)
- Key result
- Vapour pressure:
- < 0.133 Pa
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Applicant's summary and conclusion
- Conclusions:
- ACD/Percepta predicted that the test item has a vapour pressure <0.133 Pa at 20°C and at 50°C.
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